PdS2
palladium disulfide · palladium(IV) sulfide
Palladium disulfide is a stable semiconducting compound frequently studied for its diverse structural phases and potential applications in electronic technologies.
About palladium disulfide
Palladium disulfide is a semiconducting compound that occupies a stable position on the thermodynamic convex hull. Its robust structural integrity makes it a subject of significant interest within materials science research, particularly for those investigating transition metal dichalcogenides. The material is characterized by a high degree of structural diversity, as evidenced by the numerous distinct crystalline configurations reported in scientific databases. This versatility allows researchers to explore its potential in various electronic and optoelectronic device architectures.
Key Properties
Cross-validated computational properties for palladium disulfide, aggregated across 5 databases.
Band GapEnergy needed to move an electron from the valence band to the conduction band. Lower or zero values tend to behave more metallic; larger gaps are more insulating or semiconducting.
Energy Above HullThermodynamic distance from the most stable set of competing phases. 0 eV/atom is on the convex hull; small positive values may still be experimentally accessible.
StabilityA plain-language summary of the best reported energy-above-hull result. It reflects whether the lowest-energy structure is on, near, or far from the stability hull.
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
Cross-Source DFT Agreement
How well independent DFT databases agree on the thermodynamics of PdS2. Tight agreement means computed properties can be trusted without re-running calculations.
Agreement ScoreA normalized confidence score summarizing how closely independent DFT databases agree. Higher scores mean tighter cross-source agreement.
Hull SpreadDifference between the highest and lowest energy-above-hull values reported by comparable sources. Smaller spread means less thermodynamic disagreement.
Sources ComparedNumber and names of computational sources with comparable entries for this formula.
Space Group ConsensusWhether independent sources predict the same crystal symmetry for the lowest-energy structure.
Reported Structures
Lowest-energy structures reported for PdS2, ranked by energy above hull.
| Space GroupSymmetry classification of the crystal arrangement. The number is the international space-group index. | Crystal SystemBroad lattice family, such as cubic, tetragonal, monoclinic, or triclinic, derived from unit-cell symmetry. | Band Gap (eV)Electronic gap calculated for this specific reported structure, measured in electronvolts. | E above hull (eV/atom)Thermodynamic distance from the convex hull for this structure, normalized per atom. Lower is generally more stable. | E/atom (eV)Computed total energy normalized per atom. Use energy above hull, not this value alone, when comparing stability. | Density (g/cm³)Mass per relaxed crystal volume, reported in grams per cubic centimeter. |
|---|---|---|---|---|---|
| Pbca (No. 61) | orthorhombic | 0.42 | 0.0000 | -13.348 | 4.71 |
| — | — | 0.33 | 0.0000 | -0.460 | — |
| Pbca (No. 61) | orthorhombic | 0.05 | 0.0000 | -0.316 | — |
| — | — | 0.00 | 0.0637 | -0.396 | — |
| — | — | 0.00 | 0.0637 | -0.396 | — |
| — | — | 0.00 | 0.0698 | -0.390 | — |
| — | — | 0.46 | 0.1144 | -0.346 | — |
| — | — | 0.64 | 0.1168 | -0.343 | — |
| — | — | 0.00 | 0.1170 | -0.343 | — |
| — | — | 0.18 | 0.1182 | -0.342 | — |
| — | — | 0.46 | 0.1184 | -0.342 | — |
| — | — | 0.00 | 0.1226 | -0.337 | — |
Applications
Where palladium disulfide is used.
Frequently Asked Questions
Common questions about palladium disulfide, answered from cross-validated data.
What is PdS2?
Palladium disulfide is a stable semiconducting compound frequently studied for its diverse structural phases and potential applications in electronic technologies.
What is PdS2 used for?
What is the band gap of PdS2?
Is PdS2 a metal, semiconductor, or insulator?
Is PdS2 thermodynamically stable?
What is the crystal structure of PdS2?
What is the density of PdS2?
How many polymorphs of PdS2 are known?
What elements does PdS2 contain?
Where does the data for PdS2 come from?
How It Compares
As a stable member of the transition metal dichalcogenide family, PdS2 serves as a foundational material for studying layer-dependent electronic behavior and structural phase transitions in low-dimensional systems.
Data sources & attribution
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
- oqmd — Data from the OQMD (oqmd.org). Cite: Saal et al., JOM 65, 1501 (2013); Kirklin et al., npj Comp. Mater. 1, 15010 (2015). (CC-BY-4.0)
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
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